1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene

C26H30F2O — CID 138534906

IUPAC1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene
SMILESC=C(/C=C\C(=C/C)c1ccc(OCC)c(F)c1F)CCc1ccc(CCC)cc1
InChIInChI=1S/C26H30F2O/c1-5-8-20-12-14-21(15-13-20)11-9-19(4)10-16-22(6-2)23-17-18-24(29-7-3)26(28)25(23)27/h6,10,12-18H,4-5,7-9,11H2,1-3H3/b16-10-,22-6+
InChIKeyIZXYNSUFJFCXFM-XTNKHABBSA-N
MW396.52 g/mol
LogP7.46
Rot. Bonds10

About 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene

1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene (PubChem CID 138534906) has the molecular formula C26H30F2O and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene
PubChem CID138534906
Molecular FormulaC26H30F2O
Molecular Weight396.52 g/mol
Exact Mass396.23
IUPAC Name1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene
SMILESC=C(/C=C\C(=C/C)c1ccc(OCC)c(F)c1F)CCc1ccc(CCC)cc1
InChIInChI=1S/C26H30F2O/c1-5-8-20-12-14-21(15-13-20)11-9-19(4)10-16-22(6-2)23-17-18-24(29-7-3)26(28)25(23)27/h6,10,12-18H,4-5,7-9,11H2,1-3H3/b16-10-,22-6+
InChIKeyIZXYNSUFJFCXFM-XTNKHABBSA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 145339846
2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene
CID 145339827
1-[(Z,3Z)-3-ethylidene-6-methylidenenon-4-enyl]-4-fluorobenzene
CID 143694215
2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane
CID 145339826
2,3-difluoro-1-propoxy-4-[(4-propylphenyl)methoxy]benzene
CID 145339803
2-(4-ethoxy-2,3-difluorophenyl)-2-oxoacetic acid
CID 117331897
4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline
CID 145059876
1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohexyl]methoxy]benzene
CID 118595885
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
3-amino-1-(4-ethoxy-2,3-difluorophenyl)propan-1-one
CID 117329949
1,2-diethoxy-4-propylbenzene
CID 3995471
7-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-3-ethoxy-1,2,8-trifluoronaphthalene
CID 139862507

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene (CID 138534906) is 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene is C=C(/C=C\C(=C/C)c1ccc(OCC)c(F)c1F)CCc1ccc(CCC)cc1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene?
The InChIKey is IZXYNSUFJFCXFM-XTNKHABBSA-N. The full InChI is InChI=1S/C26H30F2O/c1-5-8-20-12-14-21(15-13-20)11-9-19(4)10-16-22(6-2)23-17-18-24(29-7-3)26(28)25(23)27/h6,10,12-18H,4-5,7-9,11H2,1-3H3/b16-10-,22-6+.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene?
1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene has a molecular weight of 396.52 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene is sourced from PubChem (CID 138534906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).